2-cyclohexa-1,3-dien-1-yl-3-methyl-1,2,4,5,6,7-hexahydrobenzimidazole

C14H20N2 — CID 70856849

IUPAC2-cyclohexa-1,3-dien-1-yl-3-methyl-1,2,4,5,6,7-hexahydrobenzimidazole
SMILESCN1C2=C(CCCC2)NC1C1=CC=CCC1
InChIInChI=1S/C14H20N2/c1-16-13-10-6-5-9-12(13)15-14(16)11-7-3-2-4-8-11/h2-3,7,14-15H,4-6,8-10H2,1H3
InChIKeyKMLCLDPHBAIQOR-UHFFFAOYSA-N
MW216.33 g/mol
LogP2.91
Rot. Bonds1

About 2-cyclohexa-1,3-dien-1-yl-3-methyl-1,2,4,5,6,7-hexahydrobenzimidazole

2-cyclohexa-1,3-dien-1-yl-3-methyl-1,2,4,5,6,7-hexahydrobenzimidazole (PubChem CID 70856849) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-3-methyl-1,2,4,5,6,7-hexahydrobenzimidazole.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-3-methyl-1,2,4,5,6,7-hexahydrobenzimidazole
PubChem CID70856849
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name2-cyclohexa-1,3-dien-1-yl-3-methyl-1,2,4,5,6,7-hexahydrobenzimidazole
SMILESCN1C2=C(CCCC2)NC1C1=CC=CCC1
InChIInChI=1S/C14H20N2/c1-16-13-10-6-5-9-12(13)15-14(16)11-7-3-2-4-8-11/h2-3,7,14-15H,4-6,8-10H2,1H3
InChIKeyKMLCLDPHBAIQOR-UHFFFAOYSA-N
XLogP2.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-3-methyl-1,2,4,5,6,7-hexahydrobenzimidazole?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-3-methyl-1,2,4,5,6,7-hexahydrobenzimidazole (CID 70856849) is 2-cyclohexa-1,3-dien-1-yl-3-methyl-1,2,4,5,6,7-hexahydrobenzimidazole.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-3-methyl-1,2,4,5,6,7-hexahydrobenzimidazole?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-3-methyl-1,2,4,5,6,7-hexahydrobenzimidazole is CN1C2=C(CCCC2)NC1C1=CC=CCC1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-3-methyl-1,2,4,5,6,7-hexahydrobenzimidazole?
The InChIKey is KMLCLDPHBAIQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-16-13-10-6-5-9-12(13)15-14(16)11-7-3-2-4-8-11/h2-3,7,14-15H,4-6,8-10H2,1H3.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-3-methyl-1,2,4,5,6,7-hexahydrobenzimidazole?
2-cyclohexa-1,3-dien-1-yl-3-methyl-1,2,4,5,6,7-hexahydrobenzimidazole has a molecular weight of 216.33 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-3-methyl-1,2,4,5,6,7-hexahydrobenzimidazole is sourced from PubChem (CID 70856849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).